A first-principles study: single layer TiS2 modified by non-metal doping

Abstract In this paper, the effect of substitutional doping of boron (B), carbon (C), nitrogen (N), oxygen (O), and phosphorus (P) at the S-site on the electronic structure of the monolayer TiS2 system is investigated using a first-principles calculation method. The system's stability, electronic structure, and charge transfer were analyzed. By calculating the electron cloud overlap population and formation energy, we confirmed that the system is stable, and the Ti-X bond length of the doped system undergoes different degrees of distortion. The properties of the B, C and N doped system show different properties with different doping concentrations; the bandgap of the O-atom system gradually expands with the rise of the doping rate. The hybridization positions of the impurity and the intrinsic atoms are found by comparing the DOS; combined with the charge density difference, we confirmed the interaction of impurity atoms with the system and revealed the bonding process of different systems.